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MMsINC code: MMs01186455

Type: Neutral
Formula: C₁₆H₂₆N₃O₃S₃+

SMILES:

S1CC(=O)N(CC[NH+]2CCN(S(=O)(=O)CCC)CC2)C1c1sccc1

InChI:

InChI=1/C16H25N3O3S3/c1-2-12-25(21,22)18-8-5-17(6-9-18)7-10-19-15(20)13-24-16(19)14-4-3-11-23-14/h3-4,11,16H,2,5-10,12-13H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9583 kcal/mol

Physical Properties
Molecular Weight: 404.6 g/mol	logS: -2.6885	SlogP: 0.3579	Reactive groups: 0

Topological Properties
Globularity: 0.0572493	Sterimol/B1: 3.2616	Sterimol/B2: 4.33179	Sterimol/B3: 4.77965
Sterimol/B4: 5.74772	Sterimol/L: 19.2711

Surface and Volume Properties
Accessible surface: 657.487	Positive charged surface: 417.492	Negative charged surface: 239.995	Volume: 366.375
Hydrophobic surface: 481.088	Hydrophilic surface: 176.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01186456
COMGENEX-ZINC06694883